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PUBCHEM-ZINC04998851

 MMsINC code: MMs03188472
Type: Neutral
Formula: C12H13F3N2O3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(O)CCC2)cc1
InChI:   InChI=1/C12H13F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(19)20)16-5-1-2-9(18)7-16/h3-4,6,9,18H,1-2,5,7H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=129.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.241 g/mol  logS: -3.50891  SlogP: 2.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132817  Sterimol/B1: 2.48803  Sterimol/B2: 3.79346  Sterimol/B3: 3.96326
  Sterimol/B4: 6.70252  Sterimol/L: 13.0271 
 
 Surface and Volume Properties
  Accessible surface: 453.95  Positive charged surface: 220.358  Negative charged surface: 233.592  Volume: 233.5
  Hydrophobic surface: 225.435  Hydrophilic surface: 228.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.